N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

C36H34N8O7S2 — CID 131991786

IUPACN-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCc1ncccc1C(=O)NCCCNC(=O)c1cc(-c2ccc(Cc3ccc(C(=O)NCCCNC(=O)c4cc(-c5cccs5)on4)c(=O)[nH]3)s2)on1
InChIInChI=1S/C36H34N8O7S2/c1-21-24(6-2-12-37-21)32(45)38-13-4-15-41-36(49)27-20-29(51-44-27)31-11-9-23(53-31)18-22-8-10-25(34(47)42-22)33(46)39-14-5-16-40-35(48)26-19-28(50-43-26)30-7-3-17-52-30/h2-3,6-12,17,19-20H,4-5,13-16,18H2,1H3,(H,38,45)(H,39,46)(H,40,48)(H,41,49)(H,42,47)
InChIKeyVDQBPUGGJBHAGK-UHFFFAOYSA-N
MW754.85 g/mol
LogP4.20
Rot. Bonds16

About N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 131991786) has the molecular formula C36H34N8O7S2 and a molecular weight of 754.85 g/mol. Its IUPAC name is N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID131991786
Molecular FormulaC36H34N8O7S2
Molecular Weight754.85 g/mol
Exact Mass754.20
IUPAC NameN-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCc1ncccc1C(=O)NCCCNC(=O)c1cc(-c2ccc(Cc3ccc(C(=O)NCCCNC(=O)c4cc(-c5cccs5)on4)c(=O)[nH]3)s2)on1
InChIInChI=1S/C36H34N8O7S2/c1-21-24(6-2-12-37-21)32(45)38-13-4-15-41-36(49)27-20-29(51-44-27)31-11-9-23(53-31)18-22-8-10-25(34(47)42-22)33(46)39-14-5-16-40-35(48)26-19-28(50-43-26)30-7-3-17-52-30/h2-3,6-12,17,19-20H,4-5,13-16,18H2,1H3,(H,38,45)(H,39,46)(H,40,48)(H,41,49)(H,42,47)
InChIKeyVDQBPUGGJBHAGK-UHFFFAOYSA-N
XLogP4.20
TPSA214.21 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (CID 131991786) is N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is Cc1ncccc1C(=O)NCCCNC(=O)c1cc(-c2ccc(Cc3ccc(C(=O)NCCCNC(=O)c4cc(-c5cccs5)on4)c(=O)[nH]3)s2)on1.
What is the InChIKey of N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is VDQBPUGGJBHAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O7S2/c1-21-24(6-2-12-37-21)32(45)38-13-4-15-41-36(49)27-20-29(51-44-27)31-11-9-23(53-31)18-22-8-10-25(34(47)42-22)33(46)39-14-5-16-40-35(48)26-19-28(50-43-26)30-7-3-17-52-30/h2-3,6-12,17,19-20H,4-5,13-16,18H2,1H3,(H,38,45)(H,39,46)(H,40,48)(H,41,49)(H,42,47).
What are the key properties of N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 754.85 g/mol, XLogP of 4.20, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[[5-[3-[3-[(2-methylpyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 131991786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).